3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

C15H13BrClN3O2S — CID 24615180

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1nc(-c2ccsc2)no1
InChIInChI=1S/C15H13BrClN3O2S/c1-2-21-14-11(16)5-10(17)6-12(14)18-7-13-19-15(20-22-13)9-3-4-23-8-9/h3-6,8,18H,2,7H2,1H3
InChIKeyQNKIVOXNHFOPBO-UHFFFAOYSA-N
MW414.71 g/mol
LogP5.22
Rot. Bonds6

About 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 24615180) has the molecular formula C15H13BrClN3O2S and a molecular weight of 414.71 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID24615180
Molecular FormulaC15H13BrClN3O2S
Molecular Weight414.71 g/mol
Exact Mass412.96
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1nc(-c2ccsc2)no1
InChIInChI=1S/C15H13BrClN3O2S/c1-2-21-14-11(16)5-10(17)6-12(14)18-7-13-19-15(20-22-13)9-3-4-23-8-9/h3-6,8,18H,2,7H2,1H3
InChIKeyQNKIVOXNHFOPBO-UHFFFAOYSA-N
XLogP5.22
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 24674213
5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 47313618
N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]naphthalen-1-amine
CID 51252522
N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30840828
3-bromo-5-chloro-N-[(2,4-dichlorophenyl)methyl]-2-ethoxyaniline
CID 43690723
1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 75398036
N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 47429780
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63432667
2,2-dimethyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 47431933
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 24615180) is 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1nc(-c2ccsc2)no1.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is QNKIVOXNHFOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2S/c1-2-21-14-11(16)5-10(17)6-12(14)18-7-13-19-15(20-22-13)9-3-4-23-8-9/h3-6,8,18H,2,7H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 414.71 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 24615180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).